Crystallography Open Database

Information card for entry 4088499

Preview

Coordinates	4088499.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75.6 H111 Cl2 Mo2 N4 O4.9
Calculated formula	C65 H82 Cl2 Mo2 N4 O2
SMILES	c1(c(C(C)C)cccc1C(C)C)[N]1=CN(c2c(C(C)C)cccc2C(C)C)[Mo]234(=[C](c5ccccc5)=[Mo]514(OC(c1ccccc1C)=[O]5)(N(C=[N]2c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)[Cl]3)Cl
Title of publication	Reductive Cleavage of Acyl Halides to Carboxylato Alkylidyne Complexes from Their Reactions with the Quintuply Bonded Dimolybdenum Amidinate
Authors of publication	Harisomayajula, N. V. Satyachand; Chen, Han-Gung; Kuo, Ting-Shen; Tsai, Yi-Chou
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	10
Pages of publication	1534
a	13.0258 ± 0.0019 Å
b	14.299 ± 0.002 Å
c	19.963 ± 0.003 Å
α	83.341 ± 0.002°
β	80.195 ± 0.002°
γ	80.632 ± 0.002°
Cell volume	3600.1 ± 0.9 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	1.165
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237616 (current)	2019-11-24	cif/ Adding structures of 4088488, 4088489, 4088490, 4088491, 4088492, 4088493, 4088494, 4088495, 4088496, 4088497, 4088498, 4088499, 4088500, 4088501, 4088502 via cif-deposit CGI script.	4088499.cif